2-[[3-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)phenyl]methyl]-1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile

C33H26F3N9O — CID 91437214

About 2-[[3-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)phenyl]methyl]-1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile

2-[[3-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)phenyl]methyl]-1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 91437214) has the molecular formula C33H26F3N9O and a molecular weight of 621.63 g/mol. Its IUPAC name is 2-[[3-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)phenyl]methyl]-1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[[3-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)phenyl]methyl]-1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
• PubChem CID: 91437214
• Molecular Formula: C33H26F3N9O
• Molecular Weight: 621.63 g/mol
• Exact Mass: 621.22
• IUPAC Name: 2-[[3-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)phenyl]methyl]-1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
• SMILES: CNCCOc1ccc(-c2cc3c(nc(Cc4cccc(-c5cc6c(ncn6C)c(C#N)n5)c4)n3C)c(C#N)n2)cc1C(F)(F)F
• InChI: InChI=1S/C33H26F3N9O/c1-39-9-10-46-29-8-7-21(13-22(29)33(34,35)36)24-15-28-32(26(17-38)42-24)43-30(45(28)3)12-19-5-4-6-20(11-19)23-14-27-31(25(16-37)41-23)40-18-44(27)2/h4-8,11,13-15,18,39H,9-10,12H2,1-3H3
• InChIKey: HPQVPSGKKBOQKE-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 130.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)phenyl]methyl]-1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?

The IUPAC name of 2-[[3-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)phenyl]methyl]-1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (CID 91437214) is 2-[[3-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)phenyl]methyl]-1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.

What is the SMILES notation for 2-[[3-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)phenyl]methyl]-1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?

The canonical SMILES for 2-[[3-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)phenyl]methyl]-1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is CNCCOc1ccc(-c2cc3c(nc(Cc4cccc(-c5cc6c(ncn6C)c(C#N)n5)c4)n3C)c(C#N)n2)cc1C(F)(F)F.

What is the InChIKey of 2-[[3-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)phenyl]methyl]-1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?

The InChIKey is HPQVPSGKKBOQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N9O/c1-39-9-10-46-29-8-7-21(13-22(29)33(34,35)36)24-15-28-32(26(17-38)42-24)43-30(45(28)3)12-19-5-4-6-20(11-19)23-14-27-31(25(16-37)41-23)40-18-44(27)2/h4-8,11,13-15,18,39H,9-10,12H2,1-3H3.

What are the key properties of 2-[[3-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)phenyl]methyl]-1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?

2-[[3-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)phenyl]methyl]-1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 621.63 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)phenyl]methyl]-1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 91437214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).